2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 715237
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(n[nH]c1CCNC(=O)C(c1cc(ccc1)C)N(C)C)c1cnccc1
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCc1[nH]nc(n1)c1cccnc1)N(C)C
• InChI: InChI=1S/C20H24N6O/c1-14-6-4-7-15(12-14)18(26(2)3)20(27)22-11-9-17-23-19(25-24-17)16-8-5-10-21-13-16/h4-8,10,12-13,18H,9,11H2,1-3H3,(H,22,27)(H,23,24,25)
• InChIKey: FQBAPWZUOHHVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.077802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5498151
• LogD (pH = 7.4): 2.0384552
• Log P: 2.0316596
• 摩尔折射率: 116.9454 cm^3
• 极化性: 40.774837 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.73
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7